ethyl 6-methyl-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine-4-carboxylate

• ChemBase编号: 423097
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(noc2CCN(c2nc(C(=O)OCC)cc(n2)C)C1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-3-26-19(25)16-11-13(2)21-20(22-16)24-10-9-17-15(12-24)18(23-27-17)14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: WBPIASWOAKSLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine-4-carboxylate
• IUPAC传统名: ethyl 6-methyl-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine-4-carboxylate
• 别名: ethyl 6-methyl-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-4-pyrimidinecarboxylate

理论计算性质

JChem

• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3669264
• LogD (pH = 7.4): 3.3673477
• Log P: 3.3673532
• 摩尔折射率: 102.2066 cm^3
• 极化性: 38.957294 Å^3

Provided by Chembridge

• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.89